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Application of the Mole-8.5 supercomputer:Probing the whole influenza virion at the atomic level

Chinese Science Bulletin 2011年第20期56卷 2114-2118页

作者： XU Ji WANG XiaoWei HE XianFeng REN Ying GE Wei LI JingHai State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Graduate University of the Chinese Academy of Sciences Beijing 100049China

Discrete computer simulations are quite helpful in understanding dynamic structures in complex ***,using the Mole-8.5 supercomputer and molecular dynamics simulations as a"computational microscope",we simulated the dynamic structure of a whole H1N1 influenza virion in solution for the first time at the atomic *** total,300 million atoms in a periodic cube with an edge length of 148.5 nm were *** 288 low level hybrids with 1728 C2050 GPUs and a software package developed specifically for the hardware,the simulation executed 770 ps/d with an integration time step of 1 fs,and analyzed the dynamic *** the tremendous computational power of GPUs,efficient software packages for various hardware designs,and consistent physical models,more challenging applications will be carried out in the near future.

关键词：超级计算机病毒粒子应用程序原子流感鼹鼠计算机模拟分子动力学模拟

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Effect of SiO_(2)/Al_(2)O_(3)ratio on the conversion of methanol to olefins over molecular sieve catalysts

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Frontiers of Chemical Science and engineering 2011年第1期5卷 79-88页

作者： Qian WANG Lei WANG Hui WANG Zengxi LI Xiangping ZHANG Suojiang ZHANG Kebin ZHOU Graduate University of Chinese Academy of Sciences Beijing 100049China State Key Laboratory of Multiphase Complex System Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

A series of SAPO-34 molecular sieves with different SiO_(2)/Al_(2)O_(3)ratios have been synthesized for the methanol-to-olefin(MTO)*** physico-chemical properties are characterized by various techniques such as X-ray diffraction(XRD),scanning electron microscopy(SEM),energy dispersive spectroscopy(EDS),Fourier transform infrared spectroscopy(FT-IR)and N2 *** results are compared with those of the commercial HZSM-5,which show that the crystallinity and particle diameter of SAPO-34 as well as HZSM-5 increase with SiO_(2)/Al_(2)O_(3)*** variation of BET surface area of SAPO-34 is different from that of HZSM-5 and the sample with SiO_(2)/Al_(2)O_(3)ratio of 0.4 exhibits the highest BET surface ***-IR spectra indicate that HZSM-5 has both Brǿnsted and Lewis acid sites and Brǿnsted acid sites are stronger,whereas SAPO-34 samples are dominated only by Lewis acid *** the SiO_(2)/Al_(2)O_(3)ratio increases,propylene and butylenes become the predominant product of the MTO reaction over *** contrast,the main products of this reaction catalyzed by SAPO-34 are ethylene and *** to the product distribution,the reaction mechanism over HZSM-5 catalysts is proposed.

关键词： HZSM-5 SAPO-34 methanol-to-olefin(MTO) SiO_(2)/Al_(2)O_(3)ratio

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Reinforcement Learning Control Based on Multi-Goal Representation Using Hierarchical Heuristic Dynamic Programming

Reinforcement Learning Control Based on Multi-Goal Represent...

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International Joint Conference on Neural Networks

作者： Zhen Ni Haibo He Dongbin Zhao Danil V. Prokhorov Department of Electrical Computer and Biomedical Engineering University of Rhode Island State Key Laboratory of Management and Control for Complex Systems Institute of Automation Chinese Academy of Sciences Toyota Research Institute NA TTC

ISBN: (纸本)9781467314886

We are interested in developing a multi-goal generator to provide detailed goal representations that help to improve the performance of the adaptive critic design (ACD). In this paper we propose a hierarchical structure of goal generator networks to cascade external reinforcement into more informative internal goal representations in the ACD. This is in contrast with previous designs in which the external reward signal is assigned to the critic network directly. The ACD control system performance is evaluated on the ball-and-beam balancing benchmark under noise-free and various noisy conditions. Simulation results in the form of a comparative study demonstrate effectiveness of our approach.

关键词： ACD gene Automatic Shutoff Devices noise-free critic hierarchical structure Noise learning (artificial intelligence) dynamic programming Generator dynamos Heuristics

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Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO2

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过程工程学报 2011年第4期11卷 652-659页

作者：岳振国刘晓敏赵玉灵张晓春吕兴梅张锁江 State Key Laboratory of Multiphase Complex System Institute of Process Engineering CAS Beijing 100190 China Graduate University of Chinese Academy of Sciences Beijing 100049 China

Molecular dynamic simulation is used to study the microstructure of four kinds of ionic liquids(ILs),[Emim]PF6,[Emim][Tf2N],[PC6,6,6,14]PF6 and [PC6,6,6,14][Tf2N] in the capture process of *** distribution function(RDF) and spatial distribution function(SDF) are used to analyze the microscopic properties of these *** calculated results show that the space distribution of CO2 around ILs determines the capability of ionic liquids for capturing *** on the analysis of SDF,CO2 and PF6-are overlapped partially around [Emim]+ in [Emim]PF6-CO2 *** the anion is [Tf2N]-,cations are mainly distributed on one side of [Tf2N]-near N atom,and CO2 is concentrated on two sides near the fluoroalkylgroup(?CF3),and there is little overlapped district between cation and *** [PC6,6,6,14]PF6-CO2 mixture,layered structure is found and CO2 is much nearer to PF6-than [PC6,6,6,14]+.Based on the analysis of RDF,in the phosphonium-based ILs,the highest distribution densities of anions and CO2 around cations are about 6 and 3 times as their average ones respectively,while in the imidazolium-based ILs,they are about 3 and 2 respectively,this means that the distributions of CO2 and anions around the imidazolium-based ILs are more evenly distributed than those around the phosphonium-based ILs.

关键词： ionic liquid molecular dynamics simulation CO2 capture microstructure

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Design and implementation of a wireless video sensor network

Design and implementation of a wireless video sensor network

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IEEE International Conference on Networking, Sensing and Control

作者： Bin Tian Xue-Liang Zhao Qing-Ming Yao Lei Zha State Key Laboratory of Management and Control for Complex Systems Institute of Automation Chinese Academy of Sciences Beijing China Jiangsu China Sciences Intelligent Engineering Company Limited Suzhou China

As a new research field in wireless sensor network (WSN), wireless video sensor network (WVSN) makes surveillance multifunctional and intelligent, with rich and intuitive sensing information. It attracts more and more researchers' attention. We design and implement a wireless video sensor network prototype system, using WIFI as the wireless communication solution and CMOS video camera as the front-end sensor. The wireless video node adopts ARM11 based embedded platform. As back-end processing algorithm, the node realizes moving object detection. Finally, we verify the sensor network system. WIFI network can transmit video sequences smoothly. The moving object detection algorithm performs well.

关键词： Wireless communication Wireless sensor networks IEEE 802.11 Standards Object detection Program processors CMOS integrated circuits Cameras

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Application of ionic liquids in CO2 capture

Application of ionic liquids in CO2 capture

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engineering Sciences and Fundamentals - Core Programming Topic at the 2011 AIChE Annual Meeting

作者： Zhang, Suojiang Zhang, Xiaochun Institute of Process Engineering Chinese Academy of Sciences Beijing China State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing China

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An overview of agent-based evacuation models for building fires

An overview of agent-based evacuation models for building fi...

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IEEE International Conference on Networking, Sensing and Control

作者： Yuling Hu Xiwei Liu Feiyue Wang Changjian Cheng Beijing Key Laboratory of Automatic Control System School of Automation Beijing Institute of Technology. and School of Electric and Information Engineering Beijing University of Civil Engineering and Architecture China State Key Laboratory of Management and Control for Complex Systems Institute of Automation Chinese Academy of Sciences China

Agent-based evacuation modeling approach is gained more and more attention for investigating human cognitive capabilities and social behaviors in building fires. This paper mainly overviews the research about various agent-based evacuation models. For the decision-making reflects the intelligence of agent individual, we define three types of behavior decision-making models for agent individual based on the collected literatures and sum up the characteristics of each type. Aiming at crowd' important influence on evacuation processes, we also sum up two types of agent-based crowd modeling approaches to simulate crowd evacuation processes and give corresponding cases. Finally, after summing up the existing problems, the outlooks of the research from computational experiments point of view is proposed.

关键词： Computational modeling Fires Biological system modeling Buildings Decision making Humans Adaptation models

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A theoretical study of SO2 capture by hydroxyl ammonium ionic liquids

A theoretical study of SO2 capture by hydroxyl ammonium ioni...

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Computational Molecular Science and engineering Forum - Core Programming Topic at the 2011 AIChE Annual Meeting

作者： Suojiang, Zhang He, Hongyan Yao, Xiaoqian State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing China Institute of Process Engineering Chinese Academy of Sciences Beijing China

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Validation of EMMS-based drag model using lattice Boltzmann simulations on GPUs

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Particuology 2011年第4期9卷 365-373页

作者： Yun Zhang Wei Ge Xiaowei Wang Chaohe Yang State Key Laboratory of Heavy Oil Processing China University of Petroleum Qingdao 266555 China The EMMS Croup State Key Laboratory of Multi-phase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China

lnterphase momentum transport in heterogeneous gas-solid systems with multi-scale structure is of great importance in process engineering. In this article, lattice Boltzmann simulations are performed on graphics processing units （GPUs）, the computational power of which exceeds that of CPUs by more than one order of magnitude, to investigate incompressible Newtonian flow in idealized multi-scale particle-fluid systems. The structure consists of a periodic array of clusters, each constructed by a bundle of cylinders. Fixed pressure boundary condition is implemented by applying a constant body force to the flow through the medium. The bounce-back scheme is adopted on the fluid-solid interfaces, which ensures the no-slip boundary condition. The structure is studied under a wide range of particle diameters and packing fractions, and the drag coefficient of the structure is found to be a function of voidages and fractions of the clusters, besides the traditional Reynolds number and the solid volume fractions. Parameters reflecting multi-scale characters are, therefore, demonstrated to be necessary in quantifying the drag force of heterogeneous gas-solid system. The numerical results in the range 0.1 〈 Re 〈 10 and 0 〈 Ф 〈 0.25 are compared with Wen and Yu＇s correlation, Gibilaro equation, EMMS-based drag model, the Beetstra correlation and the Benyahia correlation, and good agreement is found between the simulations and the EMMS-based drag model for heterogeneous systems.

关键词： EMMS Drag model Lattice Boltzmann method GPU

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An Embedded Co-AdaBoost and Its Application in Classification of Software Document Relation

An Embedded Co-AdaBoost and Its Application in Classificatio...

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International Conference on Semantics, Knowledge and Grid (SKG)

作者： Jin Liu Juan Li Yuan Xie Jeff Lei Qiping Hu State Key Laboratory of Software Engineering Computer School Wuhan University China State Key Laboratory of Intelligent Control and Management of Complex Systems Institute of Automation CAS China Department of Computer Science and Engineering University of Texas Arlington USA International School of Software Wuhan University China

To enhance classification performance by making use of easily available unlabelled data to overcome the scarcity of labelled data, this paper proposes an Embedded Co-Adaboost algorithm that integrates multi-view learning into the Adaboost learning framework and at the same time leverages the advantages of Co-training algorithm for performance enhancement. Experimental results demonstrate the effectiveness of the proposed algorithm in terms of the convergence rate, the accuracy, and the steady performance as compared to the original AdaBoost algorithm, without relying on redundant and sufficient feature sets. As a algorithm application in software engineering, the Embedded Co-AdaBoost has been applied to the classification of software document relations to improve the quality of the architecture design documents and the reusability of design knowledge.

关键词： Classification algorithms Training Software Accuracy Partitioning algorithms Software algorithms Convergence

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